description: |2-
   H.M. Yang, J.H. Yeo, and N.I. Kim
   "Optimized global reaction mechanism for H2+NH3+N2 mixtures"
   International Journal of Hydrogen Energy (2024)

   Thermodynamic properties

   CHEMKIN format

  VERSION:  17_03
  AUTHORS:  C1-C3   Burcat
  NOTE:     SPECIES RE-ARRANGED AS THE SAME ORDER IN MECH

  VERSION:  17_05
  Following species are updated from ATcT's Database:
   H	H2	O	O2	HE
   OH	H2O	N2	HO2	HCO
   H2O2	AR	CO	CO2

generator: ck2yaml
input-files: [Onestep_NH3.cki, nh3_rce_therm.ckt, nh3_rce_tran.trc]
cantera-version: 2.6.0
date: Tue, 20 Jun 2023 19:03:39 +0900

units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}

phases:
- name: gas
  thermo: ideal-gas
  elements: [H, O, N]
  species: [H2, H, H2O, O2, N2, NH3, NO]
  kinetics: gas
  transport: mixture-averaged
  state: {T: 300.0, P: 1 atm}

species:
- name: H2
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [2.37694204, 7.73916922e-03, -1.88735073e-05, 1.95517114e-08, -7.17095663e-12,
      -921.173081, 0.547184736]
    - [2.90207649, 8.68992581e-04, -1.6586443e-07, 1.90851899e-11, -9.31121789e-16,
      -797.948726, -0.84559132]
    note: |-
      ATcT3E
       [Ghobad] H2 <g> ATcT ver. 1.122, DHf298 = 0.000 \B1 0.000 kJ/mol - fit MAR17
  transport:
    model: gas
    geometry: linear
    well-depth: 38.0
    diameter: 2.92
    polarizability: 0.79
    rotational-relaxation: 280.0
- name: H
  composition: {H: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [2.49975925, 6.73824499e-07, 1.11807261e-09, -3.70192126e-12, 2.14233822e-15,
      2.54737665e+04, -0.445574009]
    - [2.49985211, 2.34582548e-07, -1.16171641e-10, 2.25708298e-14, -1.52992005e-18,
      2.54738024e+04, -0.445864645]
    note: |-
      ATcT3E
       [Ghobad] H <g> ATcT ver. 1.122, DHf298 = 217.998 \B1 0.000 kJ/mol - fit MAR17
  transport:
    model: gas
    geometry: atom
    well-depth: 145.0
    diameter: 2.05
- name: H2O
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [4.20147551, -2.05583546e-03, 6.56547207e-06, -5.5290696e-09, 1.78282605e-12,
      -3.02950066e+04, -0.860610906]
    - [2.73117512, 2.95136995e-03, -8.35359785e-07, 1.26088593e-10, -8.40531676e-15,
      -2.99169082e+04, 6.55183]
    note: |-
      ATcT3E
       [Ghobad] H2O <g> ATcT ver. 1.122, DHf298 = -241.833 \B1 0.027 kJ/mol - fit MAR17
  transport:
    model: gas
    geometry: nonlinear
    well-depth: 572.4
    diameter: 2.605
    dipole: 1.844
    rotational-relaxation: 4.0
- name: O2
  composition: {O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [3.78498258, -3.02002233e-03, 9.92029171e-06, -9.77840434e-09, 3.28877702e-12,
      -1064.13589, 3.64780709]
    - [3.65980488, 6.59877372e-04, -1.44158172e-07, 2.14656037e-11, -1.36503784e-15,
      -1216.03048, 3.42074148]
    note: |-
      ATcT3E
       [Ghobad] O2 <g> ATcT ver. 1.122, DHf298 = 0.000 \B1 0.000 kJ/mol - fit MAR17
  transport:
    model: gas
    geometry: linear
    well-depth: 107.4
    diameter: 3.458
    polarizability: 1.6
    rotational-relaxation: 3.8
- name: N2
  composition: {N: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [3.53603521, -1.58270944e-04, -4.26984251e-07, 2.3754259e-09, -1.39708206e-12,
      -1047.49645, 2.94603724]
    - [2.9380297, 1.4183803e-03, -5.03281045e-07, 8.07555464e-11, -4.76064275e-15,
      -917.18099, 5.95521985]
    note: |-
      ATcT3E
       [Ghobad] N2 <g> ATcT ver. 1.122, DHf298 = 0.000 \B1 0.000 kJ/mol - fit MAR17
  transport:
    model: gas
    geometry: linear
    well-depth: 97.53
    diameter: 3.621
    polarizability: 1.76
    rotational-relaxation: 4.0
- name: NH3
  composition: {H: 3, N: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 4000.0]
    data:
    - [4.14027871, -3.58489142e-03, 1.89475904e-05, -1.9883397e-08, 7.15267961e-12,
      -6685.45158, -0.0166754883]
    - [2.36074311, 6.31850146e-03, -2.28966806e-06, 4.11767411e-10, -2.90836787e-14,
      -6415.96473, 8.02154329]
    note: |-
      ATcT3E
       Glarborg, P. et al. Progr Energy Combust Sci, 67, 31-68. (2018)
  transport:
    model: gas
    geometry: nonlinear
    well-depth: 481.0
    diameter: 2.92
    dipole: 1.47
    rotational-relaxation: 10.0
- name: NO
  composition: {N: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [4.21859896, -4.63988124e-03, 1.10443049e-05, -9.34055507e-09, 2.80554874e-12,
      9845.09964, 2.28061001]
    - [3.26071234, 1.19101135e-03, -4.29122646e-07, 6.94481463e-11, -4.03295681e-15,
      9921.43132, 6.36900518]
    note: |-
      RUS 89
      +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      NOx MODULE (from Burcat http://garfield.chem.elte.hu/Burcat/THERM.DAT)
      +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       E. Goos, A. Burcat and B. Ruscic http://garfield.chem.elte.hu/Burcat/THERM.DAT
  transport:
    model: gas
    geometry: linear
    well-depth: 97.5
    diameter: 3.621
    polarizability: 1.76
    rotational-relaxation: 4.0

reactions: 
- equation: H2 + 0.5 O2 => H2O  # Reaction 1
  rate-constant: {A: 4.03e+14, b: 0, Ea: 30000}
  orders: {H2: 0.85, O2: 0.95}

- equation: NH3 + 0.5 O2 => NO + 3 H  # Reaction 2
  rate-constant: {A: 5e+15, b: 0, Ea: 40000}
  orders: {NH3: 1.4, O2: 0.2}

- equation: NO + 2 H => 0.5 N2 + H2O  # Reaction 3
  rate-constant: {A: 1e+19, b: 0, Ea: 40000}
  orders: {NO: 0.8, H: 0.8}

- equation: H + H => H2  # Reaction 4
  rate-constant: {A: 5e+10, b: 0, Ea: 30000}
  orders: {H: 1.5}